(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid

C15H19NO5 — CID 50949555

IUPAC(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c17-11-3-4-16(12(8-11)15(18)19)9-10-1-2-13-14(7-10)21-6-5-20-13/h1-2,7,11-12,17H,3-6,8-9H2,(H,18,19)/t11-,12+/m0/s1
InChIKeyDSSURHYTXFEESM-NWDGAFQWSA-N
MW293.32 g/mol
LogP0.87
Rot. Bonds3

About (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid

(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 50949555) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
PubChem CID50949555
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c17-11-3-4-16(12(8-11)15(18)19)9-10-1-2-13-14(7-10)21-6-5-20-13/h1-2,7,11-12,17H,3-6,8-9H2,(H,18,19)/t11-,12+/m0/s1
InChIKeyDSSURHYTXFEESM-NWDGAFQWSA-N
XLogP0.87
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351698
(2R,4S)-4-hydroxy-1-[(6-phenoxy-3-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 50978543
(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50955470
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
(3R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholine-3-carboxylic acid
CID 125151737
(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038260

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid (CID 50949555) is (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is DSSURHYTXFEESM-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19NO5/c17-11-3-4-16(12(8-11)15(18)19)9-10-1-2-13-14(7-10)21-6-5-20-13/h1-2,7,11-12,17H,3-6,8-9H2,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid?
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 50949555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).